N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C17H15F3N4O3S — CID 49089526

IUPACN-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCC(O)c3ccc(OC(F)(F)F)cc3)cs2)cn1
InChIInChI=1S/C17H15F3N4O3S/c1-24-8-11(6-22-24)16-23-13(9-28-16)15(26)21-7-14(25)10-2-4-12(5-3-10)27-17(18,19)20/h2-6,8-9,14,25H,7H2,1H3,(H,21,26)
InChIKeyFMIPLGRINJMCMU-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.91
Rot. Bonds6

About N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 49089526) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID49089526
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCC(O)c3ccc(OC(F)(F)F)cc3)cs2)cn1
InChIInChI=1S/C17H15F3N4O3S/c1-24-8-11(6-22-24)16-23-13(9-28-16)15(26)21-7-14(25)10-2-4-12(5-3-10)27-17(18,19)20/h2-6,8-9,14,25H,7H2,1H3,(H,21,26)
InChIKeyFMIPLGRINJMCMU-UHFFFAOYSA-N
XLogP2.91
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 49089526) is N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)NCC(O)c3ccc(OC(F)(F)F)cc3)cs2)cn1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FMIPLGRINJMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-24-8-11(6-22-24)16-23-13(9-28-16)15(26)21-7-14(25)10-2-4-12(5-3-10)27-17(18,19)20/h2-6,8-9,14,25H,7H2,1H3,(H,21,26).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 412.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 49089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).